Research Collaborator - Development of Computational Tools for Excited-State Simulations (Ongoing)

The project aims to advance the theoretical and computational modeling of excited-state processes in molecular materials through the development of high-performance, open-source software libraries. The first goal is to design and implement a C++ library capable of performing RASCI (Restricted Active Space Configuration Interaction) calculations for both ground and excited states, including the evaluation of relevant electronic properties. This library will serve as a flexible and efficient framework, independent from external dependencies, and optimized for integration with other computational chemistry packages.

A second objective is to develop a dedicated module for electronic state diabatization, incorporating established algorithms such as Boys, Edmiston–Ruedenberg (ER), Fragment State Diabatization (FSD), and Fragment Excitation Difference (FED), as well as newly proposed schemes like Dipole–Quadrupole and Multi-FED diabatizations. These implementations will be made compatible with both TDDFT and RASCI approaches, extending current capabilities and enabling the study of complex nonadiabatic phenomena.

The project will also complete and stabilize the SEDyn software, a code designed for simulating exciton and charge dynamics in molecular solids. This task includes preparing a user-friendly manual, detailed tutorials, and a robust Python-based graphical and scripting interface to facilitate the execution and analysis of simulations.

Finally, a key aspect of the project involves performance optimization of SEDyn, including the identification and mitigation of computational bottlenecks and the exploration of GPU-based parallelization strategies to significantly accelerate large-scale simulations.

This project offers an opportunity to contribute to the development of next-generation computational tools for excited-state dynamics, bridging electronic structure theory and materials modeling.

Candidates should hold a Ph.D. (or equivalent research experience) in theoretical or computational chemistry, physics, or a related field, with a strong background in electronic structure theory and excited-state methods such as TDDFT, CASSCF, or RASCI. Proven programming experience in C++ and Python is essential, particularly in the context of scientific software development. Familiarity with numerical algorithms, high-performance computing, and parallelization techniques (MPI, OpenMP, or GPU programming) will be highly valued. Additional experience in molecular dynamics, nonadiabatic dynamics, or exciton/charge transport simulations will be considered an asset. The ideal candidate should demonstrate strong analytical and problem-solving skills, autonomy in research, and an ability to work collaboratively in an interdisciplinary computational enviro

• Estimated annual gross salary: Salary is commensurate with qualifications and consistent with our pay scales
• Target start date: 2025/12/01

We provide a highly stimulating research environment, and unique professional career development opportunities.

We offer and promote a diverse and inclusive environment and welcomes applicants regardless of age, disability, gender, nationality, ethnicity, religion, sexual orientation or gender identity.

The project will be carried out as part of the Molecular Electronic Structure Group at the DIPC (https://molecular-electronic-structure-group.github.io/)

Interested candidates should submit an updated CV and a brief statement of interest to the following application email below. 

Reference letters are welcome but not indispensable.

The reference of the specific opening to which the candidate is applying should be stated in the subject line, and the application must be received before the application deadline.

Although candidates are welcome to contact the project supervisors to know further details about the proposed research activity, please be aware that the application will be evaluated only if it is submitted directly to the email address listed below as application email.

• Reference: 2025/67
• Application deadline: 2025/10/21
• Application email: jobs.research@dipc.org

Applications received by the deadline will be evaluated by a Committee designed by the DIPC board on the basis of the following criteria:

• CV of the candidate (40%)
• Adequacy of the candidate’s scientific background to the project (40%)
• Reference letters (10%)
• Other: Diversity in gender, race, nationality, etc. (10%)

Evaluation results will be communicated to the candidates soon after. Positions will only be filled if qualified candidates are found.

The DIPC may revoke its decision if the candidate fails to join by the appointed time, in which case the position will be awarded to the candidate with the next highest score, provided it is above 50 (out of 100).

However, the selected candidate may keep the position if, in the opinion of the Selection Committee, the candidate duly justifies the reasons why he or she cannot join before the specified deadline, and as long as the project allows it.

Project PID2022-136231NB-I00 funded by MCIN/AEI/10.13039/501100011033 and by FEDER, EU.